[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate

C27H33NO7 — CID 11454524

IUPAC[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
SMILESCC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@H](OC(C)=O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C27H33NO7/c1-3-4-5-6-12-25(31)28-13-8-10-20-15-23-17-22(33-18(2)29)16-21(34-23)14-19-9-7-11-24(30)26(19)27(32)35-20/h4-9,11-13,20-23,30H,3,10,14-17H2,1-2H3,(H,28,31)/b5-4-,12-6-,13-8+/t20-,21-,22+,23-/m0/s1
InChIKeyINNNAONMQLGWCU-DISMVWAOSA-N
MW483.56 g/mol
LogP3.89
Rot. Bonds7

About [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate

[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate (PubChem CID 11454524) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate.

Molecular Properties

Compound Name[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
PubChem CID11454524
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
SMILESCC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@H](OC(C)=O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C27H33NO7/c1-3-4-5-6-12-25(31)28-13-8-10-20-15-23-17-22(33-18(2)29)16-21(34-23)14-19-9-7-11-24(30)26(19)27(32)35-20/h4-9,11-13,20-23,30H,3,10,14-17H2,1-2H3,(H,28,31)/b5-4-,12-6-,13-8+/t20-,21-,22+,23-/m0/s1
InChIKeyINNNAONMQLGWCU-DISMVWAOSA-N
XLogP3.89
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The IUPAC name of [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate (CID 11454524) is [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate.
What is the SMILES notation for [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The canonical SMILES for [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate is CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@H](OC(C)=O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The InChIKey is INNNAONMQLGWCU-DISMVWAOSA-N. The full InChI is InChI=1S/C27H33NO7/c1-3-4-5-6-12-25(31)28-13-8-10-20-15-23-17-22(33-18(2)29)16-21(34-23)14-19-9-7-11-24(30)26(19)27(32)35-20/h4-9,11-13,20-23,30H,3,10,14-17H2,1-2H3,(H,28,31)/b5-4-,12-6-,13-8+/t20-,21-,22+,23-/m0/s1.
What are the key properties of [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
[(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate has a molecular weight of 483.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11S,13S,15R)-11-[(E)-3-[[(2Z,4Z)-hepta-2,4-dienoyl]amino]prop-2-enyl]-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate is sourced from PubChem (CID 11454524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).